Information card for entry 7241365

Structure parameters

• Formula: C23 H44 B11 S8
• Calculated formula: C23 H44 B11 S8
• Title of publication: Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.
• Authors of publication: Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 43
• Pages of publication: 25054 - 25065
• a: 14.9617 ± 0.0007 Å
• b: 15.7799 ± 0.0007 Å
• c: 17.0816 ± 0.0008 Å
• α: 111.658 ± 0.0014°
• β: 101.268 ± 0.0014°
• γ: 94.4328 ± 0.0015°
• Cell volume: 3626.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No